5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

C13H16ClN3 — CID 62101913

IUPAC5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2ccc(Cl)cc2N)c(C)c1C
InChIInChI=1S/C13H16ClN3/c1-8-9(2)16-17(10(8)3)7-11-4-5-12(14)6-13(11)15/h4-6H,7,15H2,1-3H3
InChIKeyNNDRJOOQEUPWNT-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.09
Rot. Bonds2

About 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (PubChem CID 62101913) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
PubChem CID62101913
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2ccc(Cl)cc2N)c(C)c1C
InChIInChI=1S/C13H16ClN3/c1-8-9(2)16-17(10(8)3)7-11-4-5-12(14)6-13(11)15/h4-6H,7,15H2,1-3H3
InChIKeyNNDRJOOQEUPWNT-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline
CID 62352131
3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61226128
2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 107347654
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 102772156
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638
2-[(4-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63279074
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole
CID 65318538
3-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 61226960
1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
CID 61226749
1-[(5-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 103049913

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (CID 62101913) is 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is Cc1nn(Cc2ccc(Cl)cc2N)c(C)c1C.
What is the InChIKey of 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The InChIKey is NNDRJOOQEUPWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-8-9(2)16-17(10(8)3)7-11-4-5-12(14)6-13(11)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline has a molecular weight of 249.75 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 62101913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).